| mkusner/grammarVAE |
189 |
|
0 |
0 |
almost 6 years ago |
0 |
|
2 |
|
Python |
| Code for the "Grammar Variational Autoencoder" https://arxiv.org/abs/1703.01925 |
| HIPS/molecule-autoencoder |
119 |
|
0 |
0 |
about 9 years ago |
0 |
|
7 |
|
Python |
| A project to enable optimization of molecules by transforming them to and from a continuous representation. |
| MolecularAI/deep-molecular-optimization |
115 |
|
0 |
0 |
about 3 years ago |
0 |
|
3 |
apache-2.0 |
Python |
| Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer |
| aksub99/MolDQN-pytorch |
40 |
|
0 |
0 |
almost 5 years ago |
0 |
|
4 |
mit |
Python |
| A PyTorch Implementation of "Optimization of Molecules via Deep Reinforcement Learning". |
| ks-korovina/chembo |
30 |
|
0 |
0 |
about 4 years ago |
0 |
|
4 |
mit |
Python |
| Bayesian optimization framework for organic molecules with synthesizable recommendations |
| jrwnter/mso |
25 |
|
0 |
0 |
almost 6 years ago |
0 |
|
1 |
mit |
Python |
| Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Robin Winter, Floriane Montanari, Andreas Steffen, Hans Briem, Frank Noé and Djork-Arné Clevert |
| jacquesboitreaud/OptiMol |
25 |
|
0 |
0 |
about 3 years ago |
0 |
|
3 |
|
Python |
| Optimization of binding affinities in chemical space for drug discovery |
| stan-his/DeepFMPO |
21 |
|
0 |
0 |
over 6 years ago |
0 |
|
2 |
mit |
Python |
| Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design" |
| GMPavanLab/Swarm-CG |
17 |
|
0 |
0 |
about 5 years ago |
23 |
November 26, 2020 |
3 |
mit |
Python |
| Swarm-CG: Automatic Parametrization of Bonded Terms in MARTINI-based Coarse-Grained Models of Simple to Complex Molecules via Fuzzy Self-Tuning Particle Swarm Optimization |
| ardigen/mol-cycle-gan |
17 |
|
0 |
0 |
about 7 years ago |
0 |
|
1 |
mit |
Jupyter Notebook |
| Mol-CycleGAN - a generative model for molecular optimization |
